Navigation

HEAS Data Platform · Materials Science Database

BaLi2(GeAu)2

Alexandria ALEX

Alex-ID: agm024378379 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
BaLi2(GeAu)2
Alex-ID
agm024378379
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
151.04
ų
Cell a
9.2120
Å
Cell b
9.2120
Å
Cell c
9.2120
Å
α angle
27.89
°
β angle
27.89
°
γ angle
27.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaLi2(GeAu)2
Ba
1.00 · 14.3%
Li
2.00 · 28.6%
Ge
2.00 · 28.6%
Au
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0290
eV/atom
Formation energy
-0.5357
eV/atom
Corrected total energy
-25.2900
eV
Raw total energy
-25.2900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0326
eV
DOS at Fermi level
4.7662
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_137_spg12

Decomposition

Li2GeAu Ba2Ge3Au LiAu

Computed at

2025-01-02 15:45:42

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024378379).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm024378379
data_agm024378379
_cell_length_a     9.21199
_cell_length_b     9.21199
_cell_length_c     9.21199
_cell_angle_alpha  27.88770
_cell_angle_beta   27.88770
_cell_angle_gamma  27.88770
_cell_volume       151.03638
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.85704 0.85704 0.85704 1.00000
  Li2 Li 0.14296 0.14296 0.14296 1.00000
  Ge1 Ge 0.24633 0.24633 0.24633 1.00000
  Ge2 Ge 0.75367 0.75367 0.75367 1.00000
  Au1 Au 0.43906 0.43906 0.43906 1.00000
  Au2 Au 0.56094 0.56094 0.56094 1.00000
Get direct link